SCS-C005078

capillosanol

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Asteriscane sesquiterpenoids

Chemical Structure

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Sinularia capillosa (NA)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Sinulariidae Genus Sinularia Species Sinularia capillosa

Dongsha Atoll

DOI: 10.1021/ol901864d · Organic Letters

Drug-likeness (Lipinski Ro5)

Molecular Weight

220.4 Da

Threshold ≤ 500

ALogP

3.84

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H24O

Molecular Weight:

220.3560 Da

SMILES:

C/C1=C/CC(C)(C)CC2=C(C[C@H]1O)C[C@@H]2C

InChIKey:

                        HKOYGJNJKYCWBP-XAXUSYLVSA-N
                        
                    

InChI:

InChI=1S/C15H24O/c1-10-5-6-15(3,4)9-13-11(2)7-12(13)8-14(10)16/h5,11,14,16H,6-9H2,1-4H3/b10-5-/t11-,14+/m0/s1

Calculated Properties

ALogP:

3.840 lipophilicity

TPSA:

20.23 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005078

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Asteriscane sesquiterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD19335

Biological Activity Data

No bioactivity data available for this compound.

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